GENERAL INFO
| Title: | picarbutrazox_E_CONF231_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401378 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H23N7O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.324233 |
| O1 | C11 | 1.458807 |
| O2 | C20 | 1.415148 |
| O2 | N7 | 1.348625 |
| O3 | C15 | 1.209911 |
| N4 | H40 | 1.011448 |
| N4 | C16 | 1.387273 |
| N4 | C15 | 1.365385 |
| N5 | C17 | 1.326134 |
| N5 | C16 | 1.326598 |
| N6 | C30 | 1.447820 |
| N6 | C22 | 1.340982 |
| N6 | N9 | 1.322551 |
| N7 | C18 | 1.274685 |
| N8 | N10 | 1.325196 |
| N8 | C22 | 1.313936 |
| N9 | N10 | 1.275369 |
| C11 | C12 | 1.522385 |
| C11 | C14 | 1.522205 |
| C11 | C13 | 1.522188 |
| C12 | H33 | 1.091782 |
| C12 | H31 | 1.090991 |
| C12 | H32 | 1.088129 |
| C13 | H35 | 1.090966 |
| C13 | H36 | 1.088151 |
| C13 | H34 | 1.091521 |
| C14 | H37 | 1.091338 |
| C14 | H39 | 1.089732 |
| C14 | H38 | 1.091316 |
| C16 | C21 | 1.396266 |
| C17 | C20 | 1.504726 |
| C17 | C23 | 1.386308 |
| C18 | C22 | 1.459591 |
| C18 | C19 | 1.479491 |
| C19 | C25 | 1.392877 |
| C19 | C26 | 1.392914 |
| C20 | H41 | 1.092187 |
| C20 | H42 | 1.093207 |
| C21 | H43 | 1.076828 |
| C21 | C24 | 1.382072 |
| C23 | H44 | 1.080768 |
| C23 | C24 | 1.387067 |
| C24 | H45 | 1.082344 |
| C25 | H46 | 1.082119 |
| C25 | C27 | 1.386636 |
| C26 | C28 | 1.386355 |
| C26 | H47 | 1.082485 |
| C27 | H48 | 1.082148 |
| C27 | C29 | 1.388204 |
| C28 | H49 | 1.082140 |
| C28 | C29 | 1.387949 |
| C29 | H50 | 1.082416 |
| C30 | H53 | 1.086629 |
| C30 | H52 | 1.086146 |
| C30 | H51 | 1.085679 |
Solvation input
| CPCM Dielectric | -0.03963666Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1385.00232881 | Eh |
| Nuclear Repulsion | 2747.53483520 | Eh |
| Electronic Energy | -4132.53716401 | Eh |
| One Electron Energy | -7344.24150605 | Eh |
| Two Electron Energy | 3211.70434205 | Eh |
| Potential Energy | -2764.22736625 | Eh |
| Kinetic Energy | 1379.22503744 | Eh |
| Virial Ratio | 2.00418880 | |
| Dispersion correction | -0.025006722 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.16908 | 32.14354 | -2.02554 |
| y | 22.04363 | -19.24229 | 2.80133 |
| z | -11.98349 | 12.06608 | 0.08259 |
| μ [Debye] | 8.78930 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00232881 | Eh |
| Final Single Point Energy | -1385.02733553 | |
| CPCM Dielectric | -0.03963666 | Eh |
| Nuclear Repulsion | 2747.5348352 | Eh |
| Dispersion correction | -0.025006722 | Eh |
Report data
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